Chemical Sciences

The program of the course includes a cycle of lectures (48 hours) to acquire the basic theoretical knowledge of molecular spectroscopy, a cycle of laboratory experiences with insights on some instrumental aspects (12 hours) needed to understand the operation of spectrophotometers and numerical exercises (24 hours). The topics covered in the course are as follows. Electromagnetic spectrum; quantized energy levels, associated transition energy (2 hours). Interaction of electromagnetic radiation with matter: time-dependent perturbations theory; emission and absorption theory, Einstein coefficients (3 hours). Lambert-Beer Law, Transmittance and Absorbance (1 hour). Factors that determine and influence the shape of a spectral band (1 hour). Principles of rotational spectroscopy for diatomic and polyatomic molecules (5 hours). Stark effect and determination of the dipolar moment of a molecule (2 hours). Fermi resonance (0.5 hours). Principles of vibrational spectroscopy for diatomic (5 hours) and polyatomic molecules. Calculation and comparison of bonding distances and force constants, fundamental band concepts, overtones, normal modes of vibration, group frequencies (4 hours). Effect of the nuclear spin on the intensities of the vibrorotational spectra (1.5 hours). Instrumental aspects (4 hours). Infrared spectroscopy in Fourier transform (3 hours). Principles of Raman spectroscopy, selection rules and symmetry relationships (4 hours). Electron spectroscopy: diatomic and polyatomic molecules, electronic states and selection rules (6 hours). Emission spectroscopy: fluorescence and phosphorescence; measures of lifetimes of excited states with applications (6 hours). Overview of lasers (3 hours). Overview of modern applications of classical spectroscopies (1 hour). Numerical exercises (24 hours). Laboratory experiences with written reports: Use of IR equipment, UV-VIS: use of IR, UV-VIS, fluorescence data acquisition software; basic manipulation; use of software for the analysis of experimental data; determination of some structural parameters of simple molecules. To carry out the laboratory experiences it is essential to know the topics developed in the classroom. Laboratory attendance is mandatory.

Knowledge of basic chemistry, basic mathematics, basic physics, quantum mechanics (Physical Chemistry II course).

- C.N.Banwell, E.MacCash, Fundamentals of Molecular Spectroscopy, IV ed., McGraw Hill (1994). - J.M.Hollas, Modern Spectroscopy, John Wiley & Sons (1987). - Lecture notes.

Attendance of classroom lessons is optional. Laboratory attendance is mandatory.

The final evaluation will be based mainly on a written test in which numerical exercises and questions on theory of molecular spectroscopy will be proposed. Evaluation of written reports on laboratory experiences will also contribute to the definition of the final grade. In special cases, the teacher can supplement the exam with an oral test. Attendance of classroom lessons is optional. Laboratory attendance is mandatory.

The course is organized in lectures for 6 CFU (48 hours), numerical exercises for 2 CFU (24 hours) and laboratory for 1 CFU (12 hours). In the frontal hours, the theoretical aspects of molecular spectroscopy will be treated mainly. During the hours of numerical exercises, exercises will be carried out on the blackboard also in preparation for the final written exam. During laboratory hours, absorption spectra (IR and UV-Vis) of simple molecules and emission spectra will be recorded. Attendance of classroom lessons is optional. Laboratory attendance is mandatory.

The program of the course includes a cycle of lectures (48 hours) to acquire the basic theoretical knowledge of molecular spectroscopy, a cycle of laboratory experiences with insights on some instrumental aspects (12 hours) needed to understand the operation of spectrophotometers and numerical exercises (24 hours). The topics covered in the course are as follows. Electromagnetic spectrum; quantized energy levels, associated transition energy (2 hours). Interaction of electromagnetic radiation with matter: time-dependent perturbations theory; emission and absorption theory, Einstein coefficients (3 hours). Lambert-Beer Law, Transmittance and Absorbance (1 hour). Factors that determine and influence the shape of a spectral band (1 hour). Principles of rotational spectroscopy for diatomic and polyatomic molecules (5 hours). Stark effect and determination of the dipolar moment of a molecule (2 hours). Fermi resonance (0.5 hours). Principles of vibrational spectroscopy for diatomic (5 hours) and polyatomic molecules. Calculation and comparison of bonding distances and force constants, fundamental band concepts, overtones, normal modes of vibration, group frequencies (4 hours). Effect of the nuclear spin on the intensities of the vibrorotational spectra (1.5 hours). Instrumental aspects (4 hours). Infrared spectroscopy in Fourier transform (3 hours). Principles of Raman spectroscopy, selection rules and symmetry relationships (4 hours). Electron spectroscopy: diatomic and polyatomic molecules, electronic states and selection rules (6 hours). Emission spectroscopy: fluorescence and phosphorescence; measures of lifetimes of excited states with applications (6 hours). Overview of lasers (3 hours). Overview of modern applications of classical spectroscopies (1 hour). Numerical exercises (24 hours). Laboratory experiences with written reports: Use of IR equipment, UV-VIS: use of IR, UV-VIS, fluorescence data acquisition software; basic manipulation; use of software for the analysis of experimental data; determination of some structural parameters of simple molecules. To carry out the laboratory experiences it is essential to know the topics developed in the classroom.

Knowledge of basic chemistry, basic mathematics, basic physics, quantum mechanics (Physical Chemistry II course)

- C.N.Banwell, E.MacCash, Fundamentals of Molecular Spectroscopy, IV ed., McGraw Hill (1994) - J.M.Hollas, Modern Spectroscopy, John Wiley & Sons (1987) - Lecture notes

The course is organized in lectures for 6 CFU (48 hours), numerical exercises for 2 CFU (24 hours) and laboratory for 1 CFU (12 hours). In the frontal hours, the theoretical aspects of molecular spectroscopy will be treated mainly. During the hours of numerical exercises, exercises will be carried out on the blackboard also in preparation for the final written exam. During laboratory hours, absorption spectra (IR and UV-Vis) of simple molecules and emission spectra will be recorded.

The attendance of the lectures is optional. The attendance of the practise is mandatory.

The final evaluation will be based mainly on a written test in which numerical exercises and questions on theory of molecular spectroscopy will be proposed. Evaluation of written reports on laboratory experiences will also contribute to the definition of the final grade.

The course is organized in lectures for 6 CFU (48 hours), numerical exercises for 2 CFU (24 hours) and laboratory for 1 CFU (12 hours). In the frontal hours, the theoretical aspects of molecular spectroscopy will be treated mainly. During the hours of numerical exercises, exercises will be carried out on the blackboard also in preparation for the final written exam. During laboratory hours, absorption spectra (IR and UV-Vis) of simple molecules and emission spectra will be recorded.

The program of the course includes a cycle of lectures to acquire the basic theoretical knowledge of molecular spectroscopy, a cycle of laboratory experiences with insights on some instrumental aspects needed to understand the operation of spectrophotometers and numerical exercises . The topics covered in the course are as follows. Electromagnetic spectrum; quantized energy levels, associated transition energy. Interaction of electromagnetic radiation with matter: time-dependent perturbations theory; emission and absorption theory, Einstein coefficients. Lambert-Beer Law, Transmittance and Absorbance. Factors that determine and influence the shape of a spectral band. Principles of rotational spectroscopy for diatomic and polyatomic molecules. Stark effect and determination of the dipolar moment of a molecule. Fermi resonance. Principles of vibrational spectroscopy for diatomic and polyatomic molecules. Calculation and comparison of bonding distances and force constants, fundamental band concepts, overtones, normal modes of vibration, group frequencies. Effect of the nuclear spin on the intensities of the vibrorotational spectra. Instrumental aspects. Infrared spectroscopy in Fourier transform. Principles of Raman spectroscopy, selection rules and symmetry relationships. Electron spectroscopy: diatomic and polyatomic molecules, electronic states and selection rules. Emission spectroscopy: fluorescence and phosphorescence; measures of lifetimes of excited states with applications. Numerical exercises. Laboratory experiences with written reports: Use of IR equipment, UV-VIS: use of IR, UV-VIS, fluorescence data acquisition software; basic manipulation; use of software for the analysis of experimental data; determination of some structural parameters of simple molecules. To carry out the laboratory experiences it is essential to know the topics developed in the classroom.

Knowledge of basic chemistry, basic mathematics, basic physics, quantum mechanics (Physical Chemistry II course).

- C.N.Banwell, E.MacCash, Fundamentals of Molecular Spectroscopy, IV ed., McGraw Hill (1994). - J.M.Hollas, Modern Spectroscopy, John Wiley & Sons (1987). - Lecture notes.

Lesson attendance is free but strongly recommended Laboratory attendance is mandatory

The final evaluation will be different for the students of the old Bachelor Chemistry and the new Bachelor Chemical Sciences. Old Bachelor Chemistry: the final evaluation will be based on a three hours written test in which numerical exercises and theoretical questions will be proposed. Valuation of written reports on laboratory experiences will also contribute to the definition of the final grade. New Bachelor Chemical Sciences:: the final evaluation will be based on a two hours written test, in which numerical exercises will be proposed, and an oral exam concerning the theory and applications of molecular spectroscopy. Valuation of written reports on laboratory experiences will also contribute to the definition of the final grade.

The course is organized in lectures for 6 CFU (48 hours), numerical exercises for 2 CFU (24 hours) and laboratory for 1 CFU (12 hours). In the frontal hours, the theoretical aspects of molecular spectroscopy will be treated mainly. During the hours of numerical exercises, exercises will be carried out on the blackboard also in preparation for the final written exam. During laboratory hours, absorption spectra (IR and UV-Vis) of simple molecules and emission spectra will be recorded.

The program focuses on basic quantum mechanics and rotational, vibrational and electronic spectroscopy. Introduction to quantum mechanics. Fundamentals of classical mechanics. Classical theory of waves. The light as a particle and the matter as a wave (black body radiation, photoelectric effect, De Broglie hypothesis). Fundamentals of quantum mechanics: the postulates, wave functions, operators, time dependent and time independent Schrödinger equation, eigenfunctions and eigenvalues, expectation values, orthogonality of wavefunctions, simultaneous eigenfunctions, completeness). Particle in a box. Eigenfunctions and eigenvalues (1D and 3D cases). Harmonic oscillator. Energy levels. Eigenfunctions. (without proof). The rigid rotator and the angular moment eigenstates. Rigid rotator in 3 dimensions. Spherical harmonics (essentials). The hydrogen-like atoms. The Schrödinger equation. Radial eigenfunctions and eigenvalues. The complete wavefunctions and their properties. Approximate methods. The variational theorem and method. Time independent perturbation theory (non degenerate case). The helium atom and the spin. The Schrödinger equation. The independent particles model. Variational and perturbation approaches to the problem. The electronic spin. The Pauli principle. Wave functions of the ground and excited states including the spin. Many-electron atoms. The Hamiltonian. The Slater’s determinants. 9c. The Hartree Fock method (essentials, the electron correlation concept). The constant of motion. Vector model and atomic term symbols. Introduction to the chemical bond. Diatomic molecules. The H2+ molecular ion. The Born-Oppenheimer approximation. The LCAO-MO method. The electronic structure of diatomic molecules (aufbau of the H2+ molecular orbitals). The electronic structure of the hydrogen molecule (MO and VB wave functions). Introduction to the chemical bond of polyatomic molecules. Essentials of the LCAO-MO-SCF method. The Hückel method as an example of the semiempirical methods. Electromagnetic spectrum; quantized energy levels, associated transition energy. Interaction of electromagnetic radiation with matter: time-dependent perturbations theory; emission and absorption theory, Lambert-Beer law, transmittance and absorbance. Principles of rotational spectroscopy for diatomic and polyatomic molecules. Principles of vibrational spectroscopy for diatomic and polyatomic molecules. Calculation and comparison of bonding distances and force constants, fundamental band concepts, overtones, normal modes of vibration. Instrumental aspects (essential). Electron spectroscopy: diatomic and polyatomic molecules, electronic states and selection rules. Emission spectroscopy: fluorescence and phosphorescence (essential) Experimental activities in laboratory (mandatory final report for each experimental session). Description of the instrumental equipments and experimental conditions for measurements: software for data acquisition and analysis. (1) the roto-vibrational spectrum of the biatomic molecule CO: analysis of the infrared spectra (IR) at low and high resolution, determination of structural and bonding properties from the vibro-rotational series. (2) Evaluation of hydrogen bond energy by the electronic spectra UV-Vis) of acetone in water and hexane, impact of the solvent nature on the electronic n→* band. (3) The melting curve of DNA obtained by electronic spectrum in the UV spectral region (4) Analysis of the first-order kinetics of the iodide-addition to acetone by UV/Vis spectroscopy. (5) Identification of functional groups in simple organic molecules and inorganic compounds by IR spectra in KBr.

Knowledge of basic chemistry, basic mathematics (derivatives, integrals, integrals, matrices), and basic physics

Notes by Prof. Enrico Bodo (elearning website) Notes by Prof. Guido Gigli (elearning website) Notes and tutorials of lectures and experiments (elearning) I. N. Levine, Physical Chemistry, Sixth Edition, MacGraw-Hill. C.N.Banwell, E.MacCash, Fundamentals of Molecular Spectroscopy, IV ed., McGraw Hill (1994) (presso Biblioteca Gabriello Illuminati, Dipartimento di Chimica)

The class is composed of eighty hours, sixty-eight of which are devoted to the theoretical treatment of the topics proposed in the program (theoretical models, mathematical proofs, applications and limits of the obtained equations, applications to spectroscopy) and numerical exercises focused on spectroscopy. The remaining twelve will be devoted to laboratory experiences where the student will carry out practical experiences, the results of which have to be described and discussed in a report.

"Attendance to lectures is not mandatory but strongly recommended; attendance to laboratory exercises is mandatory."

The student will be evaluated by an oral exam in which he should discuss one of the laboratory experiences (theoretical principles, materials, methods, processing of experimental data and results), some issues dealing with quantum mechanics and spectroscopy and solve some numerical exercises. The capability of analysis, making judgment and communication skills will be also evaluated. Simple systems will be discussed to evaluate the student skills to frame the chemical problem in the correct context and choose the most suitable methodologies of investigation.

The class is composed of eighty hours, sixty-eight of which are devoted to the theoretical treatment of the topics proposed in the program (theoretical models, mathematical proofs, applications and limits of the obtained equations, applications to spectroscopy) and numerical exercises focused on spectroscopy. The remaining twelve will be devoted to laboratory experiences where the student will carry out practical experiences, the results of which have to be described and discussed in a report.